N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide

C22H20N4O3S2 — CID 162522971

IUPACN-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)C1CCN(S(=O)(=O)c2ccc3ncccc3c2)CC1
InChIInChI=1S/C22H20N4O3S2/c27-22(25-17-3-6-21-20(13-17)24-14-30-21)15-7-10-26(11-8-15)31(28,29)18-4-5-19-16(12-18)2-1-9-23-19/h1-6,9,12-15H,7-8,10-11H2,(H,25,27)
InChIKeyPFKHBHUPNMRIFT-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.88
Rot. Bonds4

About N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide

N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide (PubChem CID 162522971) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide
PubChem CID162522971
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC NameN-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)C1CCN(S(=O)(=O)c2ccc3ncccc3c2)CC1
InChIInChI=1S/C22H20N4O3S2/c27-22(25-17-3-6-21-20(13-17)24-14-30-21)15-7-10-26(11-8-15)31(28,29)18-4-5-19-16(12-18)2-1-9-23-19/h1-6,9,12-15H,7-8,10-11H2,(H,25,27)
InChIKeyPFKHBHUPNMRIFT-UHFFFAOYSA-N
XLogP3.88
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide (CID 162522971) is N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide is O=C(Nc1ccc2scnc2c1)C1CCN(S(=O)(=O)c2ccc3ncccc3c2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is PFKHBHUPNMRIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c27-22(25-17-3-6-21-20(13-17)24-14-30-21)15-7-10-26(11-8-15)31(28,29)18-4-5-19-16(12-18)2-1-9-23-19/h1-6,9,12-15H,7-8,10-11H2,(H,25,27).
What are the key properties of N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide?
N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 162522971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).